4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide

C28H23ClN2O2 — CID 6234760

IUPAC4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide
SMILESCCN(C(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1)c1cccc2ccccc12
InChIInChI=1S/C28H23ClN2O2/c1-2-31(26-13-7-10-20-8-3-5-11-24(20)26)28(33)22-14-17-23(18-15-22)30-27(32)19-16-21-9-4-6-12-25(21)29/h3-19H,2H2,1H3,(H,30,32)/b19-16+
InChIKeyBTHMSMUANLWBFO-KNTRCKAVSA-N
MW454.96 g/mol
LogP6.81
Rot. Bonds6

About 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide

4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide (PubChem CID 6234760) has the molecular formula C28H23ClN2O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide
PubChem CID6234760
Molecular FormulaC28H23ClN2O2
Molecular Weight454.96 g/mol
Exact Mass454.14
IUPAC Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide
SMILESCCN(C(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1)c1cccc2ccccc12
InChIInChI=1S/C28H23ClN2O2/c1-2-31(26-13-7-10-20-8-3-5-11-24(20)26)28(33)22-14-17-23(18-15-22)30-27(32)19-16-21-9-4-6-12-25(21)29/h3-19H,2H2,1H3,(H,30,32)/b19-16+
InChIKeyBTHMSMUANLWBFO-KNTRCKAVSA-N
XLogP6.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[ethyl(naphthalen-1-yl)carbamoyl]anilino]-4-oxobut-2-enoic acid
CID 4940775
N-ethyl-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-naphthalen-1-ylbenzamide
CID 6234774
N-ethyl-4-[3-(4-methoxyphenyl)prop-2-enoylamino]-N-naphthalen-1-ylbenzamide
CID 4940910
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699
4-benzamido-N-ethyl-N-naphthalen-1-ylbenzamide
CID 4940825
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide
CID 26168850
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 17229720
N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17201182
2,6-dichloro-N-[3-[ethyl(naphthalen-1-yl)carbamoyl]phenyl]benzamide
CID 91500272
4-[(2,2-diphenylacetyl)amino]-N-ethyl-N-naphthalen-1-ylbenzamide
CID 4940823
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
ethyl 3-[4-[ethyl(naphthalen-1-yl)carbamoyl]anilino]-3-oxopropanoate
CID 26168945

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide?
The IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide (CID 6234760) is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide?
The canonical SMILES for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide is CCN(C(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1)c1cccc2ccccc12.
What is the InChIKey of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide?
The InChIKey is BTHMSMUANLWBFO-KNTRCKAVSA-N. The full InChI is InChI=1S/C28H23ClN2O2/c1-2-31(26-13-7-10-20-8-3-5-11-24(20)26)28(33)22-14-17-23(18-15-22)30-27(32)19-16-21-9-4-6-12-25(21)29/h3-19H,2H2,1H3,(H,30,32)/b19-16+.
What are the key properties of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide?
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide has a molecular weight of 454.96 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide is sourced from PubChem (CID 6234760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).